molecular dynamics Archives

6 Best Free and Open Source Molecular Dynamics and Simulation Tools

Molecular dynamics and simulation tools model atomic interactions, molecular behaviour and material properties for scientific research.

OpenMD is a molecular dynamics engine for simulating liquids, proteins, nanoparticles, interfaces and systems with orientational degrees of freedom.

pyiron_atomistics integrates atomistic simulation, job management, data storage and high-throughput computational materials workflows.

Biologists will be eager to use this biology software for research. We pick the finest free and open source biology tools for Linux.

DFTB+ performs fast electronic-structure calculations for molecules and periodic materials, including dynamics, transport and solvation.

Orac simulates solvated biomolecules using molecular dynamics, with replica exchange, metadynamics and parallel enhanced sampling.

OpenMM provides programmable molecular simulations with GPU acceleration, custom force expressions, integrators and Python-based workflows.

MDynaMix performs molecular dynamics simulations of rigid and flexible molecules, with ensemble controls and solvation free-energy methods.

LAMMPS simulates atomistic and mesoscale materials with many force fields, parallel processing, GPU acceleration and extensible workflows.

GROMACS simulates molecular dynamics for proteins, lipids and other materials, with GPU acceleration, trajectory analysis and MPI support.

NWChem supports scalable molecular and materials modelling with DFT, electron correlation, molecular dynamics and QM/MM calculations.

CP2K simulates molecules, materials and condensed matter using DFT, molecular dynamics, enhanced sampling and scalable parallel methods.